3-(benzenesulfonyl)-N-(2,4-dimethyl-5-nitrophenyl)propanamide

C17H18N2O5S — CID 2440394

IUPAC3-(benzenesulfonyl)-N-(2,4-dimethyl-5-nitrophenyl)propanamide
SMILESCc1cc(C)c([N+](=O)[O-])cc1NC(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18N2O5S/c1-12-10-13(2)16(19(21)22)11-15(12)18-17(20)8-9-25(23,24)14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H,18,20)
InChIKeyCJKUIBSGANFJTJ-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.01
Rot. Bonds6

About 3-(benzenesulfonyl)-N-(2,4-dimethyl-5-nitrophenyl)propanamide

3-(benzenesulfonyl)-N-(2,4-dimethyl-5-nitrophenyl)propanamide (PubChem CID 2440394) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(2,4-dimethyl-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(2,4-dimethyl-5-nitrophenyl)propanamide
PubChem CID2440394
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name3-(benzenesulfonyl)-N-(2,4-dimethyl-5-nitrophenyl)propanamide
SMILESCc1cc(C)c([N+](=O)[O-])cc1NC(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18N2O5S/c1-12-10-13(2)16(19(21)22)11-15(12)18-17(20)8-9-25(23,24)14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H,18,20)
InChIKeyCJKUIBSGANFJTJ-UHFFFAOYSA-N
XLogP3.01
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(2,4-dimethyl-5-nitrophenyl)propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-(2,4-dimethyl-5-nitrophenyl)propanamide (CID 2440394) is 3-(benzenesulfonyl)-N-(2,4-dimethyl-5-nitrophenyl)propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(2,4-dimethyl-5-nitrophenyl)propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-(2,4-dimethyl-5-nitrophenyl)propanamide is Cc1cc(C)c([N+](=O)[O-])cc1NC(=O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-N-(2,4-dimethyl-5-nitrophenyl)propanamide?
The InChIKey is CJKUIBSGANFJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-12-10-13(2)16(19(21)22)11-15(12)18-17(20)8-9-25(23,24)14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H,18,20).
What are the key properties of 3-(benzenesulfonyl)-N-(2,4-dimethyl-5-nitrophenyl)propanamide?
3-(benzenesulfonyl)-N-(2,4-dimethyl-5-nitrophenyl)propanamide has a molecular weight of 362.41 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(2,4-dimethyl-5-nitrophenyl)propanamide is sourced from PubChem (CID 2440394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).